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root/group/trunk/OOPSE/libmdtools/Molecule.cpp
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Comparing trunk/OOPSE/libmdtools/Molecule.cpp (file contents):
Revision 1234 by tim, Fri Jun 4 03:15:31 2004 UTC vs.
Revision 1452 by tim, Mon Aug 23 15:11:36 2004 UTC

# Line 53 | Line 53 | void Molecule::initialize( molInit &theInit ){
53    Atom* cutoffAtom;
54    vector<Atom*>::iterator iterAtom;
55    int atomIndex;
56 +  GenericData* gdata;
57 +  ConsRbData* rbData;
58 +  RigidBody* oldRb;
59    
60    nAtoms = theInit.nAtoms;
61    nMembers = nAtoms;
# Line 70 | Line 73 | void Molecule::initialize( molInit &theInit ){
73  
74    myIntegrableObjects = theInit.myIntegrableObjects;
75  
76 <  for (int i = 0; i < myRigidBodies.size(); i++)
76 >  for (int i = 0; i < myRigidBodies.size(); i++){
77        myRigidBodies[i]->calcRefCoords();
78 +    //just a quick hack
79 +    
80 +    gdata = myRigidBodies[i]->getProperty("OldState");
81 +    if(gdata != NULL){
82 +      rbData = dynamic_cast<ConsRbData*>(gdata);
83 +      if(rbData ==NULL)
84 +        cerr << "dynamic_cast to ConsRbData Error in Molecule::initialize()" << endl;
85 +      else{
86 +        oldRb = rbData->getData();
87 +        oldRb->calcRefCoords();
88 +      }
89 +    }//end if(gata != NULL)
90 +    
91 +  }//end for(int i = 0; i < myRigidBodies.size(); i++)
92  
93    myCutoffGroups = theInit.myCutoffGroups;
94    nCutoffGroups = myCutoffGroups.size();

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